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1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 11 1 8 15 48 3 1 15 11 16 17 55 3 1 19 6 22 24 60 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 7.5673 4.6318 3.9174 7.6138 6.3246 6.2781 4.6783 7.2101 6.5422 8.1886 6.8994 6.8529 8.4993 7.8314 5.9209 5.2531 5.6103 4.2746 5.9674 3.6067 3.9639 4.9889 4.6783 6.6353 2.6282 2.9854 2.3176 3.732 5.2619 3.732 2.866 3.2496 2.866 8.2816 2 2 9.2601 9.5708 9.928 10.5493 10.9065 11.2171 6.6034 5.9953 6.1597 8.2092 8.8024 7.5061 6.8323 6.2391 9.0462 8.8818 8.3578 7.6002 6.335 5.7794 5.0218 8.1739 6.8848 5.5534 4.9684 4.3751 4.378 2.2142 2.7928 1.7109 5.8819 4.8709 2.866 3.711 2.8355 2.7881 2.866 7.7553 8.5129 1.4631 1.4631 9.1567 9.7354 10.7419 11.3206 11.8238 0.9335 0.3148 3.7044 -1.7119 -2.8686 -0.2233 -3.94 2.6283 3.3726 2.8345 1.6778 4.3231 3.785 4.5293 1.4715 2.2158 0.521 2.0096 -1.1738 2.7539 1.0591 -1.38 -2.3305 -1.9181 2.5477 0.8529 1.5972 -2.6353 -3.1353 -3.6353 -2.1353 4.4488 -4.1353 -2.4562 -2.6353 -3.6353 -2.25 -1.2994 -2.9943 -1.0932 -2.788 -1.8375 2.5004 3.6646 2.8847 2.2148 2.7472 1.8056 4.9428 4.4104 3.493 4.2729 4.857 5.1046 1.0101 2.5435 2.7911 1.0613 -0.0954 -0.7123 -0.7604 -1.2927 0.5976 3.0092 0.2636 1.4693 -3.1353 -4.5293 -1.5153 4.8628 4.9102 4.0347 -4.7553 -2.7838 -3.0314 -2.3253 -3.9453 -0.838 -3.5836 -0.5039 -3.2495 -1.7097 8 8 3 3 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 11 15 18 18 19 20 21 23 23 25 26 28 28 30 31 33 35 37 37 38 39 40 41 29 30 1 16 20 21 6 25 26 28 29 27 27 30 31 33 35 36 36 38 39 40 41 42 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 841 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000000000000000000000000000001600000003060C180000000005801F400001E00100800000D3CE19E063ECEF2C99600A80335F75C0082882031222008D9A1BE6C980E36F6C4B1BB87702866F611D8E80798FDFECE80000000000A00000000000000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl (2S)-2-[[3-cyclohexyl-3-hydroxy-2-[(2-methoxyphenyl)methyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[3-cyclohexyl-3-hydroxy-2-[(2-methoxyphenyl)methyl]-1-oxopropyl]amino]-3-(1H-indol-3-yl)propanoic acid (phenylmethyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl (2<I>S</I>)-2-[[3-cyclohexyl-3-hydroxy-2-[(2-methoxyphenyl)methyl]propanoyl]amino]-3-(1<I>H</I>-indol-3-yl)propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl (2S)-2-[[3-cyclohexyl-3-hydroxy-2-[(2-methoxyphenyl)methyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (phenylmethyl) (2S)-2-[[3-cyclohexyl-2-[(2-methoxyphenyl)methyl]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[(3-cyclohexyl-3-hydroxy-2-o-anisyl-propanoyl)amino]-3-(1H-indol-3-yl)propionic acid benzyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H40N2O5/c1-41-32-19-11-8-16-26(32)20-29(33(38)25-14-6-3-7-15-25)34(39)37-31(35(40)42-23-24-12-4-2-5-13-24)21-27-22-36-30-18-10-9-17-28(27)30/h2,4-5,8-13,16-19,22,25,29,31,33,36,38H,3,6-7,14-15,20-21,23H2,1H3,(H,37,39)/t29?,31-,33?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RPQANHKFZFLXBS-KHKHLKIQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 568.29372238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H40N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 568.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1CC(C(C2CCCCC2)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)OCC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1CC(C(C2CCCCC2)O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)OCC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 568.29372238 42 3 1 2 0 0 0 0 1 -1